[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate

C22H25N5O2S — CID 87940454

IUPAC[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCc1cccc(CN2CCN(C(=O)Oc3ccc(C(S)c4ncc[nH]4)cc3)CC2)n1
InChIInChI=1S/C22H25N5O2S/c1-16-3-2-4-18(25-16)15-26-11-13-27(14-12-26)22(28)29-19-7-5-17(6-8-19)20(30)21-23-9-10-24-21/h2-10,20,30H,11-15H2,1H3,(H,23,24)
InChIKeyHTUWCCRWPXMTHC-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.45
Rot. Bonds5

About [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate

[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate (PubChem CID 87940454) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate
PubChem CID87940454
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCc1cccc(CN2CCN(C(=O)Oc3ccc(C(S)c4ncc[nH]4)cc3)CC2)n1
InChIInChI=1S/C22H25N5O2S/c1-16-3-2-4-18(25-16)15-26-11-13-27(14-12-26)22(28)29-19-7-5-17(6-8-19)20(30)21-23-9-10-24-21/h2-10,20,30H,11-15H2,1H3,(H,23,24)
InChIKeyHTUWCCRWPXMTHC-UHFFFAOYSA-N
XLogP3.45
TPSA74.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
The IUPAC name of [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate (CID 87940454) is [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate is Cc1cccc(CN2CCN(C(=O)Oc3ccc(C(S)c4ncc[nH]4)cc3)CC2)n1.
What is the InChIKey of [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
The InChIKey is HTUWCCRWPXMTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-16-3-2-4-18(25-16)15-26-11-13-27(14-12-26)22(28)29-19-7-5-17(6-8-19)20(30)21-23-9-10-24-21/h2-10,20,30H,11-15H2,1H3,(H,23,24).
What are the key properties of [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 87940454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).